[(2R)-2-acetyloxy-2-(5-methylthiophen-2-yl)ethyl] acetate

Details

• Internal ID: acb56a2e-ebbd-463c-bfb2-70e81d1281c0
• Taxonomy: Organoheterocyclic compounds > Thiophenes > 2,5-disubstituted thiophenes
• IUPAC Name: [(2R)-2-acetyloxy-2-(5-methylthiophen-2-yl)ethyl] acetate
• InChI: InChI=1S/C11H14O4S/c1-7-4-5-11(16-7)10(15-9(3)13)6-14-8(2)12/h4-5,10H,6H2,1-3H3/t10-/m1/s1
• InChI Key: DTHPJWPRPJTZOC-SNVBAGLBSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₄O₄S
• Molecular Weight: 242.29 g/mol
• Exact Mass: 242.06128010 g/mol
• Topological Polar Surface Area (TPSA): 80.80 Ų
• XlogP: 1.70
• Atomic LogP (AlogP): 2.22
• H-Bond Acceptor: 5
• H-Bond Donor: 0
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9737	97.37%
Caco-2	-	0.6503	65.03%
Blood Brain Barrier	+	0.8250	82.50%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Mitochondria	0.8019	80.19%
OATP2B1 inhibitior	-	0.8596	85.96%
OATP1B1 inhibitior	+	0.9570	95.70%
OATP1B3 inhibitior	+	0.9280	92.80%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.8309	83.09%
P-glycoprotein inhibitior	-	0.9455	94.55%
P-glycoprotein substrate	-	0.9198	91.98%
CYP3A4 substrate	-	0.5520	55.20%
CYP2C9 substrate	-	0.5888	58.88%
CYP2D6 substrate	-	0.8745	87.45%
CYP3A4 inhibition	-	0.6944	69.44%
CYP2C9 inhibition	-	0.6264	62.64%
CYP2C19 inhibition	-	0.7356	73.56%
CYP2D6 inhibition	-	0.8964	89.64%
CYP1A2 inhibition	-	0.5806	58.06%
CYP2C8 inhibition	-	0.8975	89.75%
CYP inhibitory promiscuity	+	0.5243	52.43%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7924	79.24%
Carcinogenicity (trinary)	Non-required	0.6383	63.83%
Eye corrosion	-	0.9040	90.40%
Eye irritation	+	0.6184	61.84%
Skin irritation	-	0.8386	83.86%
Skin corrosion	-	0.9731	97.31%
Ames mutagenesis	+	0.5200	52.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5000	50.00%
Micronuclear	-	0.7467	74.67%
Hepatotoxicity	+	0.6889	68.89%
skin sensitisation	-	0.5596	55.96%
Respiratory toxicity	-	0.6444	64.44%
Reproductive toxicity	-	0.5444	54.44%
Mitochondrial toxicity	-	0.7000	70.00%
Nephrotoxicity	+	0.5682	56.82%
Acute Oral Toxicity (c)	III	0.6567	65.67%
Estrogen receptor binding	-	0.7191	71.91%
Androgen receptor binding	-	0.6013	60.13%
Thyroid receptor binding	-	0.8666	86.66%
Glucocorticoid receptor binding	-	0.8266	82.66%
Aromatase binding	-	0.8122	81.22%
PPAR gamma	-	0.7513	75.13%
Honey bee toxicity	-	0.9562	95.62%
Biodegradation	+	0.5250	52.50%
Crustacea aquatic toxicity	-	0.5955	59.55%
Fish aquatic toxicity	+	0.9126	91.26%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.86%	96.09%
CHEMBL2581	P07339	Cathepsin D	93.59%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.34%	94.45%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	89.09%	97.21%
CHEMBL3401	O75469	Pregnane X receptor	86.17%	94.73%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	82.12%	96.95%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	81.47%	96.00%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	80.63%	95.50%

Plants that contains it

• Xanthopappus subacaulis

Cross-Links

• PubChem: 163103892
• LOTUS: LTS0146070
• wikiData: Q104988731